What Is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective
What Is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective
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DOI：
10.1021/acs.jpcc.7b05522
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发表时间：
2017-07-20
影响因子：
3.7
通讯作者：
Dunietz, Barry D.
中科院分区：
文献类型：
--
作者：
Bhandari, Srijana;Zheng, Zilong;Dunietz, Barry D.
染料分子的封装被用作一种手段，以实现跨不同的介电环境的电荷分离。我们分析了几种香豆素分子的吸收和发射光谱，这些分子被封装在八酸二聚体中形成分子胶囊。水溶剂化胶囊对香豆素电子结构和吸收光谱的影响可以理解为由于有效的介电常数，其中胶囊部分屏蔽介电溶剂环境。蓝移发射光谱被解释为部分分子间电荷转移的结果，其中胶囊是受体，这减少了香豆素在激发态的弛豫。
Encapsulation of dye molecules is used as a means to achieve charge separation across different dielectric environments. We analyze the absorption and emission spectra of several coumarin molecules that are encapsulated within an octa-acid dimer forming a molecular capsule. The water solvated capsule effect on the coumarin's electronic structure and absorption spectra can be understood as due to an effective dielectric constant where the capsule partially shields electrostatically the dielectric solvent environment. Blue shifted emission spectra are explained as resulting from a partial intermolecular charge transfer where the capsule is the acceptor, and which reduces the coumarin relaxation in the excited state.